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1alpha,25-dihydroxy-26,27-ethanocholecalciferol

PropertiesImage
MNX_IDMNXM33972 Image of MNXM33972
referencechebi:156130
formulaC29H46O3
global charge0
mol weight442.684
InChIKeyRYXPWQZXOPPLEF-OXZNTLLFSA-N
InChIInChI=1S/C29H46O3/c1-20(8-6-17-29(32)15-4-5-16-29)25-12-13-26-22(9-7-14-28(25,26)3)10-11-23-18-24(30)19-27(31)21(23)2/h10-11,20,24-27,30-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24-,25-,26+,27+,28-/m1/s1
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC4(O)CCCC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
MNX internals
InChI (mnx)InChI=1/C29H46O3/c1-20(8-6-17-29(32)15-4-5-16-29)25-12-13-26-22(9-7-14-28(25,26)3)10-11-23-18-24(30)19-27(31)21(23)2/h10-11,20,24-27,30-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24-,25-,26+,27+,28-/m1/s1 Image of MNXM33972
SMILES (mnx)[CH3:1][C@H:20]([CH2:8][CH2:6][CH2:17][C:29]1([OH:32])[CH2:15][CH2:4][CH2:5][CH2:16]1)[C@H:25]1[CH2:12][CH2:13][C@H:26]2/[C:22](=[CH:10]/[CH:11]=[C:23]3/[CH2:18][C@@H:24]([OH:30])[CH2:19][C@H:27]([OH:31])[C:21]3=[CH2:2])[CH2:9][CH2:7][CH2:14][C@:28]12[CH3:3]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:156130
chebi:156130
RYXPWQZXOPPLEF-OXZNTLLFSA-N 		1alpha,25-dihydroxy-26,27-ethanocholecalciferol
(5Z,7E)-(1S,3R)-26,27-ethano-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
1alpha,25-dihydroxy-26,27-ethanovitamin D3

lipidmaps:LMST03020408
lipidmapsM:LMST03020408
RYXPWQZXOPPLEF-OXZNTLLFSA-N 		1alpha,25-dihydroxy-26,27-ethanovitamin D3
(5Z,7E)-(1S,3R)-26,27-ethano-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
1alpha,25-dihydroxy-26,27-ethanocholecalciferol